Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23353
- Core Entity Id
- 29141
- Source Entity Count
- 1
- Preferred Name
- Juncenolideb
- Name En
- Pubchem Id
- 21776981
- Smiles Canonical
- CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)CO)OC(=O)C)(C(C(CC34CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
- Molecular Formula
- C28H36O13
- Molecular Weight
- 580.5830
- Inchikey
- WPMYQORREBMMQN-ZTAHVGNFSA-N
- Inchi
- InChI=1S/C28H36O13/c1-13-25(34)41-21-9-18(11-29)7-8-20(38-15(3)31)26(6)22(24(28(13,21)35)40-17(5)33)27(12-36-27)10-19(37-14(2)30)23(26)39-16(4)32/h7-9,13,19-24,29,35H,10-12H2,1-6H3/b8-7-,18-9+/t13?,19?,20-,21?,22?,23?,24-,26-,27+,28?/m1/s1
- Isomeric Smiles
- CC1C(=O)OC\2C1([C@@H](C3[C@@]([C@@H](/C=C\C(=C2)\CO)OC(=O)C)(C(C(C[C@]34CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2895
- Num H Donors
- 2
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
JuncenolideB
Role
preferred
Source
TCMBank
Preferred
Yes
Name
JuncenolideB
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juncenolideb
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Juncenolideb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
灯心柳珊瑚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DENG XIN LIU SHAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gorgonian Junceella juncea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
灯心柳珊瑚DENG XIN LIU SHAN HUGorgonian Junceella juncea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031640
Tcmid
11947
Pub Chem
21776981
Tcmbank
TCMBANKIN037397
Etcm Ingredient
JuncenolideB
Itcmdb Generated
ITX-INGREDIENT-BA8B76917BC2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36O13/c1-13-25(34)41-21-9-18(11-29)7-8-20(38-15(3)31)26(6)22(24(28(13,21)35)40-17(5)33)27(12-36-27)10-19(37-14(2)30)23(26)39-16(4)32/h7-9,13,19-24,29,35H,10-12H2,1-6H3/b8-7-,18-9+/t13?,19?,20-,21?,22?,23?,24-,26-,27+,28?/m1/s1
Mol Wt
580.5830000000004
Mol Log P
0.2895000000000015
In Ch Ikey
WPMYQORREBMMQN-ZTAHVGNFSA-N
Tcm Name
灯心柳珊瑚
Tcm Name2
DENG XIN LIU SHAN HU
Mol2 Path
/TCM_database/2007_3d_all/11950.mol2
Reference
4680
Num Hdonors
2
Tcm Name En
Gorgonian Junceella juncea
Drug Likeness
0.257
Num Hacceptors
13
Isomeric Smiles
CC1C(=O)OC\2C1([C@@H](C3[C@@]([C@@H](/C=C\C(=C2)\CO)OC(=O)C)(C(C(C[C@]34CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Canonical Smiles
CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)CO)OC(=O)C)(C(C(CC34CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Molecular Weight
578.200
Molecular Formula
C28H34O13
Molecular Formula
C28H36O13
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.901
Quantitative Estimate Of Drug Likeness（Qed）
0.253